Materials Data on Dy14Au51 by Materials Project

doi:10.17188/1677918

Title: Materials Data on Dy14Au51 by Materials Project

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Abstract

Au51Dy14 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 11-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Dy–Au bond distances ranging from 3.06–3.40 Å. In the second Dy3+ site, Dy3+ is bonded in a 11-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Dy–Au bond distances ranging from 3.04–3.34 Å. In the third Dy3+ site, Dy3+ is bonded in a 2-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Dy–Au bond distances ranging from 3.06–3.70 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Dy–Au bond distances ranging from 2.96–3.39 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to fifteen Au+0.82- atoms. There are a spread of Dy–Au bond distances ranging from 3.13–3.36 Å. There are thirteen inequivalent Au+0.82- sites. In the first Au+0.82- site, Au+0.82- is bonded in a 12-coordinate geometry to four Dy3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.78–3.13 Å. In the second Au+0.82- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1225861

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Dy14Au51; Au-Dy

OSTI Identifier:: 1677918

DOI:: https://doi.org/10.17188/1677918

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                    The Materials Project. Materials Data on Dy14Au51 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677918.

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                    The Materials Project. Materials Data on Dy14Au51 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677918

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                    The Materials Project. 2020.  
"Materials Data on Dy14Au51 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677918.  https://www.osti.gov/servlets/purl/1677918. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1677918,

  title        = {Materials Data on Dy14Au51 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Au51Dy14 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 11-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Dy–Au bond distances ranging from 3.06–3.40 Å. In the second Dy3+ site, Dy3+ is bonded in a 11-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Dy–Au bond distances ranging from 3.04–3.34 Å. In the third Dy3+ site, Dy3+ is bonded in a 2-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Dy–Au bond distances ranging from 3.06–3.70 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Dy–Au bond distances ranging from 2.96–3.39 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to fifteen Au+0.82- atoms. There are a spread of Dy–Au bond distances ranging from 3.13–3.36 Å. There are thirteen inequivalent Au+0.82- sites. In the first Au+0.82- site, Au+0.82- is bonded in a 12-coordinate geometry to four Dy3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.78–3.13 Å. In the second Au+0.82- site, Au+0.82- is bonded to four Dy3+ and eight Au+0.82- atoms to form a mixture of distorted edge and face-sharing AuDy4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.75–2.94 Å. In the third Au+0.82- site, Au+0.82- is bonded in a 12-coordinate geometry to four Dy3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.78–3.14 Å. In the fourth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Dy3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.05 Å. In the fifth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Dy3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.07 Å. In the sixth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Dy3+ and seven Au+0.82- atoms. There are one shorter (2.90 Å) and three longer (2.91 Å) Au–Au bond lengths. In the seventh Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Dy3+ and seven Au+0.82- atoms. There are one shorter (2.90 Å) and three longer (2.91 Å) Au–Au bond lengths. In the eighth Au+0.82- site, Au+0.82- is bonded to four Dy3+ and eight Au+0.82- atoms to form a mixture of distorted edge and face-sharing AuDy4Au8 cuboctahedra. Both Au–Au bond lengths are 2.83 Å. In the ninth Au+0.82- site, Au+0.82- is bonded in a distorted trigonal planar geometry to three equivalent Dy3+ and eight Au+0.82- atoms. In the tenth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Dy3+ and eight Au+0.82- atoms. In the eleventh Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Dy3+ and seven Au+0.82- atoms. The Au–Au bond length is 3.04 Å. In the twelfth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to four Dy3+ and six Au+0.82- atoms. Both Au–Au bond lengths are 2.86 Å. In the thirteenth Au+0.82- site, Au+0.82- is bonded in a 4-coordinate geometry to four Dy3+ and seven Au+0.82- atoms. The Au–Au bond length is 3.00 Å.},

  doi          = {10.17188/1677918},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1677918

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